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implement "thermo_modify warn" to control amount of warnings

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This commit is contained in:
Axel Kohlmeyer
2021-05-03 14:21:16 -04:00
parent b4a70880d9
commit f0cc70b29a
5 changed files with 73 additions and 16 deletions
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54
src/thermo.cpp
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@ -92,7 +92,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
normuserflag = 0;
lineflag = ONELINE;
lostflag = lostbond = Thermo::ERROR;
lostbefore = 0;
lostbefore = warnbefore = 0;
flushflag = 0;
// set style and corresponding lineflag
@ -400,42 +400,56 @@ void Thermo::call_vfunc(int ifield_in)
/* ----------------------------------------------------------------------
check for lost atoms, return current number of atoms
also could number of warnings across MPI ranks and update total
------------------------------------------------------------------------- */
bigint Thermo::lost_check()
{
// ntotal = current # of atoms
// ntotal = current # of atoms, and Error class warnings
bigint ntotal;
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (ntotal < 0)
bigint nlocal[2], ntotal[2] = {0,0};
nlocal[0] = atom->nlocal;
nlocal[1] = error->get_numwarn();
MPI_Allreduce(nlocal,ntotal,2,MPI_LMP_BIGINT,MPI_SUM,world);
if (ntotal[0] < 0)
error->all(FLERR,"Too many total atoms");
if (ntotal == atom->natoms) return ntotal;
// print notification, if future warnings will be ignored
error->set_allwarn(ntotal[1]);
int maxwarn = error->get_maxwarn();
if ((maxwarn > 0) && (warnbefore == 0) && (ntotal[1] > maxwarn)) {
warnbefore = 1;
error->warning(FLERR,fmt::format("Too many warnings: {} vs {}. All "
"future warnings will be suppressed.\n",
ntotal[1],maxwarn),0);
}
// no lost atoms, nothing else to do.
if (ntotal[0] == atom->natoms) return ntotal[0];
// if not checking or already warned, just return
if (lostflag == Thermo::IGNORE) return ntotal;
if (lostflag == Thermo::IGNORE) return ntotal[0];
if (lostflag == Thermo::WARN && lostbefore == 1) {
return ntotal;
return ntotal[0];
}
// error message
if (lostflag == Thermo::ERROR)
error->all(FLERR,"Lost atoms: original {} current {}",
atom->natoms,ntotal);
atom->natoms,ntotal[0]);
// warning message
if (me == 0)
error->warning(FLERR,fmt::format("Lost atoms: original {} current {}",
atom->natoms,ntotal),0);
atom->natoms,ntotal[0]),0);
// reset total atom count
atom->natoms = ntotal;
atom->natoms = ntotal[0];
lostbefore = 1;
return ntotal;
return ntotal[0];
}
/* ----------------------------------------------------------------------
@ -525,6 +539,20 @@ void Thermo::modify_params(int narg, char **arg)
else error->all(FLERR,"Illegal thermo_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"warn") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command");
if (strcmp(arg[iarg+1],"ignore") == 0) error->set_maxwarn(-1);
if (strcmp(arg[iarg+1],"always") == 0) error->set_maxwarn(0);
else if (strcmp(arg[iarg+1],"reset") == 0) {
error->set_numwarn(0);
warnbefore = 0;
} else if (strcmp(arg[iarg+1],"default") == 0) {
warnbefore = 0;
error->set_numwarn(0);
error->set_maxwarn(100);
} else error->set_maxwarn(utils::inumeric(FLERR,arg[iarg+1],false,lmp));
iarg += 2;
} else if (strcmp(arg[iarg],"norm") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command");
normuserflag = 1;